Abstract
Investigation of charge carrier recombination dynamics is central to understanding and further enhancing the photocatalytic activity of water splitting and other photochemical reactions catalyzed by TiO2. In this study, we carried out nonadiabatic molecular dynamics calculations combined with real-time time-dependent density functional theory to investigate the effects of size and shape on charge recombination in TiO2 nanoparticles (NPs). Using the Wulff construction method, we considered both octahedral (10, 35, and 84 TiO2 units) and cuboctahedral (29, 78, and 97 TiO2 units) nanoclusters with size varying from 1 to 3 nm. Generally, the recombination rates decreased with increasing NP size. We rationalized the trend in terms of average transition energy, exciton binding energy (ΔEex), nonadiabatic coupling (NAC), and pure-dephasing time. The relaxation times increased with increasing NP size, as the NAC and ΔEex decreased. The cuboctahedral clusters showed smaller ΔEex compared to the octahedral clusters...
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